Materials workflows use periodic structures and method-specific physical models. Define the composition, crystal state, boundary conditions, and property of interest before choosing a calculation.
Prepare a periodic system
Use Crystal Preparation & Analysis to inspect symmetry, cell representation, and structural correspondence. Confirm cell vectors, units, occupancies, atom ordering, and composition in a supported CIF or POSCAR representation.
Molecular mmCIF and periodic crystal CIF files are not automatically interchangeable. Disordered structures, magnetic states, or unusual chemistry may exceed a chosen method’s scope. Read the service’s accepted system and engine options.
Choose the calculation
| Objective | Workflow | Important review |
|---|---|---|
| Optimize a proposed structure | Crystal Relaxation | Engine, convergence, cell constraints, and chemistry support |
| Thermal or dynamical behavior | Crystal Phonons & Thermal Properties | Reference relaxation, sampling, and unstable modes |
| Mechanical response | Crystal Elasticity & Equation of State | Strain, convergence, units, and consistency of settings |
| Time-dependent periodic behavior | Materials Molecular Dynamics | Potential, ensemble, timestep, sampling, and supported composition |
| Relative phase stability | Phase Stability & Decomposition | Compatible phase energies and the completeness of supplied competitors |
Compare compatible evidence
Do not compare total energies across incompatible methods, potentials, settings, or reference conventions. A relaxed structure is not proof of thermodynamic stability, and a convex hull is only as complete as the supplied competing phases and compatible energies.
Inspect structures and convergence as well as scalar properties. Investigate unexpected symmetry changes, unstable modes, or large distortions before extending a candidate screen.
Keep a reproducible record
Save input cells, engine choices, settings, relaxed structures, raw energies, units, and property outputs. Use Materials Science solutions to explore defect, diffraction, surface, and migration workflows when they match the next question.